N-{2-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 519718
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)NCCNC(=O)c3cnccc3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-2-19-8-15-9-20(12-19,14-21(27,10-15)13-19)18(26)24-7-6-23-17(25)16-4-3-5-22-11-16/h3-5,11,15,27H,2,6-10,12-14H2,1H3,(H,23,25)(H,24,26)
• InChIKey: SZCHLFPXQLWPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3-ethyl-5-hydroxyadamantan-1-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(3-ethyl-5-hydroxy-1-adamantyl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.764826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8791775
• LogD (pH = 7.4): 0.8842182
• Log P: 0.8842831
• 摩尔折射率: 101.7726 cm^3
• 极化性: 39.547417 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6